3-[5-(4-methylphenyl)pentanoylamino]-5-methylsulfonylbenzoic acid

C20H23NO5S — CID 119257758

IUPAC3-[5-(4-methylphenyl)pentanoylamino]-5-methylsulfonylbenzoic acid
SMILESCc1ccc(CCCCC(=O)Nc2cc(C(=O)O)cc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C20H23NO5S/c1-14-7-9-15(10-8-14)5-3-4-6-19(22)21-17-11-16(20(23)24)12-18(13-17)27(2,25)26/h7-13H,3-6H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyTULVTZUMMSHWIX-UHFFFAOYSA-N
MW389.47 g/mol
LogP3.45
Rot. Bonds8

About 3-[5-(4-methylphenyl)pentanoylamino]-5-methylsulfonylbenzoic acid

3-[5-(4-methylphenyl)pentanoylamino]-5-methylsulfonylbenzoic acid (PubChem CID 119257758) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is 3-[5-(4-methylphenyl)pentanoylamino]-5-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name3-[5-(4-methylphenyl)pentanoylamino]-5-methylsulfonylbenzoic acid
PubChem CID119257758
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name3-[5-(4-methylphenyl)pentanoylamino]-5-methylsulfonylbenzoic acid
SMILESCc1ccc(CCCCC(=O)Nc2cc(C(=O)O)cc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C20H23NO5S/c1-14-7-9-15(10-8-14)5-3-4-6-19(22)21-17-11-16(20(23)24)12-18(13-17)27(2,25)26/h7-13H,3-6H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyTULVTZUMMSHWIX-UHFFFAOYSA-N
XLogP3.45
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methylphenyl)pentanoylamino]-5-methylsulfonylbenzoic acid?
The IUPAC name of 3-[5-(4-methylphenyl)pentanoylamino]-5-methylsulfonylbenzoic acid (CID 119257758) is 3-[5-(4-methylphenyl)pentanoylamino]-5-methylsulfonylbenzoic acid.
What is the SMILES notation for 3-[5-(4-methylphenyl)pentanoylamino]-5-methylsulfonylbenzoic acid?
The canonical SMILES for 3-[5-(4-methylphenyl)pentanoylamino]-5-methylsulfonylbenzoic acid is Cc1ccc(CCCCC(=O)Nc2cc(C(=O)O)cc(S(C)(=O)=O)c2)cc1.
What is the InChIKey of 3-[5-(4-methylphenyl)pentanoylamino]-5-methylsulfonylbenzoic acid?
The InChIKey is TULVTZUMMSHWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-14-7-9-15(10-8-14)5-3-4-6-19(22)21-17-11-16(20(23)24)12-18(13-17)27(2,25)26/h7-13H,3-6H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 3-[5-(4-methylphenyl)pentanoylamino]-5-methylsulfonylbenzoic acid?
3-[5-(4-methylphenyl)pentanoylamino]-5-methylsulfonylbenzoic acid has a molecular weight of 389.47 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methylphenyl)pentanoylamino]-5-methylsulfonylbenzoic acid is sourced from PubChem (CID 119257758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).